4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole

C30H30BF3N2O2 — CID 150437447

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole (PubChem CID 150437447) has the molecular formula C30H30BF3N2O2 and a molecular weight of 518.39 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole.

Molecular Properties

• Compound Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole
• PubChem CID: 150437447
• Molecular Formula: C30H30BF3N2O2
• Molecular Weight: 518.39 g/mol
• Exact Mass: 518.24
• IUPAC Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole
• SMILES: CC1(C)OB(c2cn(CC(c3ccccc3)(c3ccccc3)c3ccccc3)nc2C(F)(F)F)OC1(C)C
• InChI: InChI=1S/C30H30BF3N2O2/c1-27(2)28(3,4)38-31(37-27)25-20-36(35-26(25)30(32,33)34)21-29(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-20H,21H2,1-4H3
• InChIKey: HLBHBWGTHCJNOA-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.39
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole?

The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole (CID 150437447) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole.

What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole?

The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole is CC1(C)OB(c2cn(CC(c3ccccc3)(c3ccccc3)c3ccccc3)nc2C(F)(F)F)OC1(C)C.

What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole?

The InChIKey is HLBHBWGTHCJNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BF3N2O2/c1-27(2)28(3,4)38-31(37-27)25-20-36(35-26(25)30(32,33)34)21-29(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-20H,21H2,1-4H3.

What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole?

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole has a molecular weight of 518.39 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole is sourced from PubChem (CID 150437447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).